MassBank Record: EA009703



 Flusilazole; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009703
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 97

CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.0998 CH$SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: PUBCHEM CID:73675 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66326
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.1073 MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0529000000-df5063029854eddf396d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0008 CH4FOSi+ 1 79.001 -2.1 91.0543 C7H7+ 2 91.0542 0.37 105.0699 C8H9+ 2 105.0699 -0.16 109.0451 C2H5F2N3+ 2 109.0446 4.26 141.0166 C6H6FOSi+ 2 141.0166 -0.33 149.0419 C8H9OSi+ 2 149.0417 1.09 151.0375 C8H8FSi+ 2 151.0374 0.65 165.0699 C13H9+ 2 165.0699 0.08 166.0778 C13H10+ 2 166.0777 0.83 169.0479 C8H10FOSi+ 2 169.0479 0.02 171.0441 C8H9F2Si+ 1 171.0436 3.1 183.0638 C9H12FOSi+ 2 183.0636 1.17 185.0763 C13H10F+ 2 185.0761 1.05 199.0367 C7H7F2N3Si+ 2 199.0372 -2.67 219.0442 C12H9F2Si+ 1 219.0436 2.83 220.0701 C10H11FN3Si+ 2 220.0701 0.01 227.069 C14H12FSi+ 2 227.0687 1.45 247.0747 C14H13F2Si+ 1 247.0749 -0.65 316.1073 C16H16F2N3Si+ 1 316.1076 -0.84 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 79.0008 41923.4 4 91.0543 136174.1 15 105.0699 291920.7 32 109.0451 23126.6 2 141.0166 40957.9 4 149.0419 33368.6 3 151.0375 107664.6 12 165.0699 609539.5 68 166.0778 169269.5 19 169.0479 3650891.2 412 171.0441 38156.3 4 183.0638 41390.7 4 185.0763 64446.1 7 199.0367 25910.4 2 219.0442 68002.3 7 220.0701 108655.1 12 227.069 34520.9 3 247.0747 2225997.8 251 316.1073 8838094.7 999 //